2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine

C47H45F2N17O2 — CID 171517239

IUPAC2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine
SMILESCOc1cc(-c2ccc(F)c(-c3ncc(N)c(-c4cn(-c5cccc(N6CCN(C)CC6)n5)nn4)n3)c2OC)cc(F)c1-c1nccc(-c2cn(-c3cccc(N4C[C@@H]5C[C@H]4CN5C)n3)nn2)n1
InChIInChI=1S/C47H45F2N17O2/c1-61-15-17-63(18-16-61)38-7-5-9-40(54-38)66-26-36(58-60-66)44-33(50)22-52-47(56-44)43-31(48)12-11-30(45(43)68-4)27-19-32(49)42(37(20-27)67-3)46-51-14-13-34(53-46)35-25-65(59-57-35)41-10-6-8-39(55-41)64-24-28-21-29(64)23-62(28)2/h5-14,19-20,22,25-26,28-29H,15-18,21,23-24,50H2,1-4H3/t28-,29-/m0/s1
InChIKeyMONAOWKVDSVYRP-VMPREFPWSA-N
MW917.99 g/mol
LogP5.08
Rot. Bonds11

About 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine

2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine (PubChem CID 171517239) has the molecular formula C47H45F2N17O2 and a molecular weight of 917.99 g/mol. Its IUPAC name is 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine.

Molecular Properties

Compound Name2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine
PubChem CID171517239
Molecular FormulaC47H45F2N17O2
Molecular Weight917.99 g/mol
Exact Mass917.39
IUPAC Name2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine
SMILESCOc1cc(-c2ccc(F)c(-c3ncc(N)c(-c4cn(-c5cccc(N6CCN(C)CC6)n5)nn4)n3)c2OC)cc(F)c1-c1nccc(-c2cn(-c3cccc(N4C[C@@H]5C[C@H]4CN5C)n3)nn2)n1
InChIInChI=1S/C47H45F2N17O2/c1-61-15-17-63(18-16-61)38-7-5-9-40(54-38)66-26-36(58-60-66)44-33(50)22-52-47(56-44)43-31(48)12-11-30(45(43)68-4)27-19-32(49)42(37(20-27)67-3)46-51-14-13-34(53-46)35-25-65(59-57-35)41-10-6-8-39(55-41)64-24-28-21-29(64)23-62(28)2/h5-14,19-20,22,25-26,28-29H,15-18,21,23-24,50H2,1-4H3/t28-,29-/m0/s1
InChIKeyMONAOWKVDSVYRP-VMPREFPWSA-N
XLogP5.08
TPSA196.20 Ų
H-Bond Donors1
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500917.99
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1019

Analyze 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine with MolForge

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Related Compounds

2-(2,5-Dimethylphenoxy)-4-[2-[5-[2-(3,5-dimethylphenoxy)pyrimidin-4-yl]-4-(4-fluorophenyl)-1-piperidin-4-ylimidazol-2-yl]-5-(4-fluorophenyl)-3-piperidin-4-ylimidazol-4-yl]pyrimidine
CID 70196666
4-[4-[5-(4-Fluorophenoxy)pyrimidin-2-yl]piperazin-1-yl]-2-[[4-[4-[4-[5-[(4-fluorophenyl)methyl]pyrimidin-2-yl]piperazin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]methyl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 124012055
4-[4-[5-[2-[4-Fluoro-2-[1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 124036207
4-[4-[5-[2-[4-fluoro-2-[(1S)-1-(4-fluorophenyl)-1-[2-[4-(6-phenylpyrrolo[2,1-f][1,2,4]triazin-4-yl)piperazin-1-yl]pyrimidin-5-yl]ethoxy]phenyl]propan-2-yl]pyrimidin-2-yl]piperazin-1-yl]-6-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazine
CID 144831642
7-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-2-[1-[1-[3-[2,4-difluoro-5-methoxy-3-[[2-(1-piperidin-4-ylpyrazol-4-yl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]methyl]phenoxy]propyl]piperidin-4-yl]pyrazol-4-yl]-5H-pyrrolo[2,3-b]pyrazine
CID 146304385
1-[6-[2-[2-[3-[[4-[3-[(dimethylamino)methyl]-[1,2,4]triazolo[4,3-a]pyrazin-6-yl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]methyl]-1-methylpyrazol-4-yl]ethoxy]-4-fluorophenyl]-[1,2,4]triazolo[4,3-a]pyridin-3-yl]-N,N-dimethylmethanamine
CID 154954870
N-(3,5-difluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methoxyphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-(2-methyl-4-pyridinyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(3-methoxyphenyl)-N-pyridin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157068880
N-(3,5-difluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-(3-methylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine;8-(2-fluorophenyl)-N-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(3-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(4-fluorophenyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-(2-methyl-4-pyridinyl)-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine;N-phenyl-8-[3-(trifluoromethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 157307599
7-[1-(3,5-difluoro-4-methylphenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methylpyrazolo[3,4-b]pyridine;7-[1-(3,5-difluoro-4-methylphenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;7-[1-(3-fluoro-5-methylphenyl)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]pyrazolo[3,4-b]pyridine;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-5-methyl-7-[(1S)-1-(4-methylphenyl)ethyl]pyrazolo[3,4-b]pyridine;3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-7-[1-(4-methylphenyl)ethyl]-5-(trifluoromethyl)pyrazolo[3,4-b]pyridine
CID 158335812
3-tert-butyl-1-methylpyrrole;N,N-dimethyl-5-propan-2-ylpyrimidin-2-amine;1-ethyl-4-propan-2-ylbenzene;1-ethyl-4-propan-2-ylimidazole;1-methoxy-2-propan-2-ylbenzene;1-methyl-3-propan-2-ylbenzene;1-methyl-3-propan-2-ylpyrazole;2-methyl-4-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyridine;1-methyl-2-propan-2-ylpyrrole;3-propan-2-ylpyridine;N-(5-propan-2-yl-2-pyridinyl)acetamide;4-propan-2-yl-5-(trifluoromethyl)-2H-pyrrole
CID 160084574
6-(4-ethynylphenyl)-4-[4-[4-(3-methoxy-4-methylphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-fluorophenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-(5-methyl-4-phenyl-1H-imidazol-2-yl)piperidin-1-yl]-6-[3-(trifluoromethyl)phenyl]-7H-cyclopenta[b]pyridine
CID 160642558
[6-[6-[(4,4-difluorocyclohexyl)amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(2-fluorophenyl)butyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;[6-[6-[[(1S)-1-(2-fluorophenyl)propyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol;(3S)-3-[[6-[6-(hydroxymethyl)-5-(4-methylimidazol-1-yl)-2-pyridinyl]-4-methylpyridazin-3-yl]amino]-3-(4-methylphenyl)propan-1-ol;methane;[6-[6-[[(1S)-1-(2-methoxy-4-methylphenyl)ethyl]amino]-5-methylpyridazin-3-yl]-3-(4-methylimidazol-1-yl)-2-pyridinyl]methanol
CID 160982818

Frequently Asked Questions

What is the IUPAC name of 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine?
The IUPAC name of 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine (CID 171517239) is 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine.
What is the SMILES notation for 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine?
The canonical SMILES for 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine is COc1cc(-c2ccc(F)c(-c3ncc(N)c(-c4cn(-c5cccc(N6CCN(C)CC6)n5)nn4)n3)c2OC)cc(F)c1-c1nccc(-c2cn(-c3cccc(N4C[C@@H]5C[C@H]4CN5C)n3)nn2)n1.
What is the InChIKey of 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine?
The InChIKey is MONAOWKVDSVYRP-VMPREFPWSA-N. The full InChI is InChI=1S/C47H45F2N17O2/c1-61-15-17-63(18-16-61)38-7-5-9-40(54-38)66-26-36(58-60-66)44-33(50)22-52-47(56-44)43-31(48)12-11-30(45(43)68-4)27-19-32(49)42(37(20-27)67-3)46-51-14-13-34(53-46)35-25-65(59-57-35)41-10-6-8-39(55-41)64-24-28-21-29(64)23-62(28)2/h5-14,19-20,22,25-26,28-29H,15-18,21,23-24,50H2,1-4H3/t28-,29-/m0/s1.
What are the key properties of 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine?
2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine has a molecular weight of 917.99 g/mol, XLogP of 5.08, 11 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-fluoro-3-[3-fluoro-5-methoxy-4-[4-[1-[6-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]triazol-4-yl]pyrimidin-2-yl]phenyl]-2-methoxyphenyl]-4-[1-[6-(4-methylpiperazin-1-yl)-2-pyridinyl]triazol-4-yl]pyrimidin-5-amine is sourced from PubChem (CID 171517239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).